Microstructure of Binary Al2O3–Y2O3 Glasses Investigated by Molecular Dynamics Simulation and Raman Spectroscopy

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Abstract
In this study, molecular dynamics simulations combined with Raman spectroscopic characterization were employed to investigate the local coordination environments, oxygen coordination states, polyhedral connectivity, and network polymerization characteristics in binary Al2O3–Y2O3 glasses within the composition range of 60–75 mol % Al2O3. Comprehensive analysis of the radial distribution function, coordination number distribution, and angular distribution function has been used to characterize the short-range ordered structures of Al–O and Y–O and to elucidate the distribution characteristics of aluminum–oxygen structure units such as [AlO4], [AlO5], and [AlO6]. Furthermore, the evolution of corner-sharing and edge-sharing behaviors, revealed by bond-angle variations, has been identified. Distributions of oxygen species and Qi species further revealed the evolution of glass network connectivity with composition variation. Deconvolution of Raman spectra in the high-wavenumber region enabled the quantitative analysis of microstructure species. This study provided a comprehensive understanding of the structure evolution in Al-rich binary Al2O3–Y2O3 glasses, establishing a theoretical foundation for the rational network design.
Funding Information
  • National Natural Science Foundation of China (21773152)
  • National Natural Science Foundation of China (22003039)
  • Shanghai Technical Service Center of Science and Engineering Computing, Shanghai University
  • Key Basic Research Projects of the Basic Strengthening Plan of the Commission of Science and Technology (2021-JCJQ-ZD-051-00-02)

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